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MMsINC code: MMs02824193

Type: Neutral
Formula: C₁₀H₉NO₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(O)c(N)cc2

InChI:

InChI=1/C10H9NO4S/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1133 kcal/mol

Physical Properties
Molecular Weight: 239.251 g/mol	logS: -2.67176	SlogP: 0.8086	Reactive groups: 0

Topological Properties
Globularity: 0.0248384	Sterimol/B1: 2.50418	Sterimol/B2: 2.62401	Sterimol/B3: 3.17106
Sterimol/B4: 6.71974	Sterimol/L: 11.8782

Surface and Volume Properties
Accessible surface: 397.313	Positive charged surface: 198.501	Negative charged surface: 187.741	Volume: 191.875
Hydrophobic surface: 188.519	Hydrophilic surface: 208.794

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02824194
PUBCHEM-ZINC01846516